ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.19_4092精密化 | Blu-Ice | | データ収集 | XDS | | データ削減 | Aimless | | データスケーリング | PHASER | | 位相決定 | PHENIX | 1.19_4092モデル構築 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.85→38.05 Å / SU ML: 0.2483 / 交差検証法: FREE R-VALUE / σ(F): 1.33 / 位相誤差: 28.1076 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2286 | 1993 | 3.58 % |
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Rwork | 0.197 | 53638 | - |
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obs | 0.1981 | 55631 | 99.6 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso mean: 45.45 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.85→38.05 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4676 | 0 | 63 | 345 | 5084 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.0047 | 4835 | X-RAY DIFFRACTION | f_angle_d0.7478 | 6570 | X-RAY DIFFRACTION | f_chiral_restr0.0459 | 752 | X-RAY DIFFRACTION | f_plane_restr0.0063 | 842 | X-RAY DIFFRACTION | f_dihedral_angle_d12.8328 | 1712 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.85-1.9 | 0.3562 | 137 | 0.345 | 3740 | X-RAY DIFFRACTION | 98.38 | 1.9-1.95 | 0.4026 | 141 | 0.3564 | 3744 | X-RAY DIFFRACTION | 98.96 | 1.95-2.01 | 0.3358 | 141 | 0.2803 | 3797 | X-RAY DIFFRACTION | 99.85 | 2.01-2.07 | 0.3013 | 141 | 0.2763 | 3790 | X-RAY DIFFRACTION | 99.67 | 2.07-2.14 | 0.3424 | 141 | 0.2549 | 3774 | X-RAY DIFFRACTION | 99.69 | 2.14-2.23 | 0.2706 | 140 | 0.2283 | 3785 | X-RAY DIFFRACTION | 99.62 | 2.23-2.33 | 0.2922 | 141 | 0.226 | 3794 | X-RAY DIFFRACTION | 99.57 | 2.33-2.45 | 0.2539 | 143 | 0.215 | 3826 | X-RAY DIFFRACTION | 99.67 | 2.46-2.61 | 0.2807 | 142 | 0.22 | 3811 | X-RAY DIFFRACTION | 99.7 | 2.61-2.81 | 0.2788 | 144 | 0.2287 | 3845 | X-RAY DIFFRACTION | 99.9 | 2.81-3.09 | 0.2341 | 143 | 0.215 | 3853 | X-RAY DIFFRACTION | 99.73 | 3.09-3.54 | 0.2428 | 142 | 0.1955 | 3854 | X-RAY DIFFRACTION | 99.83 | 3.54-4.46 | 0.1863 | 144 | 0.1594 | 3929 | X-RAY DIFFRACTION | 99.9 | 4.46-38.05 | 0.1656 | 153 | 0.1635 | 4096 | X-RAY DIFFRACTION | 99.93 |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 2.31762209934 | 0.971443719459 | 0.118075845165 | 1.68387852918 | -0.372847440097 | 1.48431089488 | 0.231902654986 | -0.00880707643604 | -0.0207860200948 | 0.216889543824 | -0.0795037407793 | -0.125172243259 | 0.0905225826238 | 0.0941527856748 | -0.129712999677 | 0.437137507266 | -0.0432759548636 | -0.0264183628037 | 0.245250924814 | 0.00375869690514 | 0.248315298433 | 43.3558191662 | 26.7918973939 | -19.1954041126 | 2 | 0.806971865545 | 0.887475301017 | -0.0668367329775 | 4.36539584834 | -0.0772818857428 | 3.20890425157 | -0.0427530074319 | -0.111062579048 | 0.191528954155 | 0.385922746101 | 0.0988516542529 | 0.630752187029 | -0.335707972661 | 0.00869503581002 | -0.0232102972297 | 0.230438132062 | -0.0434146594066 | 0.0421687945631 | 0.335905568452 | 0.0595847483827 | 0.33427101906 | 19.2803812954 | 6.67734130649 | -12.1051127039 | 3 | 3.57590873176 | 1.3864471603 | -0.384240782884 | 2.14696239249 | -0.499862134159 | 0.870736409079 | -0.0237851472217 | -0.0798601202999 | 0.113650111109 | 0.143534116499 | 0.0617243358547 | 0.262258525552 | 0.19772091033 | -0.112605822417 | -0.0265120316901 | 0.323379458442 | 0.0181840133106 | 0.00666372519704 | 0.309101039628 | 0.0269818277238 | 0.315043368708 | 7.98233708366 | -20.7719782663 | -20.8198796581 | 4 | 0.838244481729 | -0.339428999502 | 0.720936553178 | 3.70975224374 | 0.454213786936 | 4.04376438599 | 0.0502999045333 | 0.07866580425 | -0.0862234634628 | -0.230819050871 | 0.0100337967276 | -0.375288590569 | -0.123908189737 | 1.42247334447 | -0.0250534117174 | 0.109729346722 | -0.0608992847021 | 0.0304088671997 | 0.668702403077 | 0.0443520983688 | 0.317906473242 | 34.5117467639 | -3.67202464065 | -23.8012213648 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION ID | Refine TLS-ID | Selection details | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | 1 | chain 'B' and (resid 126 through 344 )BB126 - 344 | 115 - 308 | 2 | 2 | chain 'A' and (resid 12 through 147 )AA12 - 147 | 1 - 124 | 3 | 3 | chain 'A' and (resid 148 through 344 )AA148 - 344 | 125 - 321 | 4 | 4 | chain 'B' and (resid 12 through 125 )BB12 - 125 | 1 - 114 | | | | | | | | | | | | |
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